TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.237 | Formula: C13H20FN3Na2O11P2
H donors: 8 H acceptors: 10 LogP: -4.49 Rotable bonds: 9
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)NCCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O.[Na+].[Na+]
InChi: 1S/C13H22FN3O11P2.2Na/c14-7-5-17(10-4-8(19)9(6-18)28-10)12(20)16-11(7)15-3-1-2-13(21,29(22,23)24)30(25,26)27;;/h5,8-10,18-19,21H,1-4,6H2,(H,15,16,20)(H2,22,23,24)(H2,25,26,27);;/q;2*+1/p-2/t8-,9+,10+;;/m0../s1
InChiKey: CVCWOUYYWJZLAZ-ZHQIPATHSA-L

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0077	0.0278
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0016	0.0203
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0511	0.2716	1
Plasmodium vivax	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0191	0.0702
Schistosoma mansoni	hypothetical protein	0.0012	0.0043	0.0572
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0281	0.0815
Mycobacterium ulcerans	5'-3' exonuclease	0.004	0.0191	0.5232
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0203	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0077	0.0043
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0077	0.0278
Schistosoma mansoni	zinc finger protein	0.0005	0.0006	0.0078
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0203	0.052
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0296	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0128	0.173
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0016	0.0197
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0077	0.1019
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0024	0.0032
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.0742	0.102
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0184	1
Giardia lamblia	Telomerase catalytic subunit	0.0511	0.2716	1
Brugia malayi	PHD-finger family protein	0.0005	0.0006	0.0006
Echinococcus multilocularis	twinkle protein, mitochondrial	0.0012	0.0043	0.0558
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0511	0.2716	1
Leishmania major	telomerase reverse transcriptase, putative	0.0511	0.2716	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0137	0.1833
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0006	0.0062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0217	0.2917
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0296	0.3972
Onchocerca volvulus		0.0028	0.0128	0.0086
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0025	0.033
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0128	0.0175
Schistosoma mansoni	cpg binding protein	0.003	0.0137	0.1846
Trichomonas vaginalis	DNA polymerase I, putative	0.0016	0.0065	0.3211
Plasmodium falciparum	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.004	0.0191	0.07
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0077	0.0278
Brugia malayi	DNA polymerase I family protein	0.0016	0.0065	0.0088
Plasmodium falciparum	telomerase reverse transcriptase	0.0511	0.2716	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0217	0.3003
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0217	0.3003
Echinococcus multilocularis	zinc finger protein	0.0005	0.0006	0.0062
Echinococcus granulosus	cpg binding protein	0.003	0.0137	0.1887
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0296	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0296	0.1084
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0191	0.07
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0013	0.0618
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0203	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0013	0.0618
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0296	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Trypanosoma brucei	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0065	0.0236
Loa Loa (eye worm)	acetyltransferase	0.0142	0.0742	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0077	0.0104
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0005	0.0006	0.0064
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0077	0.1049
Trichomonas vaginalis	helicase, putative	0.0006	0.0013	0.0618
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0005	0.0006	0.0062
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.0742	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0016	0.0197
Plasmodium vivax	DNA polymerase 1, putative	0.0004	0.0001	0.0003
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0077	0.3778
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0297	0.3995
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0077	0.3778
Trypanosoma brucei	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0065	0.0236
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.0742	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Mycobacterium tuberculosis	Probable 5'-3' exonuclease	0.004	0.0191	0.5232
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0217	0.0298
Treponema pallidum	DNA polymerase I (polA)	0.0056	0.0278	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0065	0.0863
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0184	0.0408
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0077	0.1019
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0296	0.3981
Plasmodium falciparum	plastid replication-repair enzyme	0.0016	0.0065	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0006	0.0062
Schistosoma mansoni	cpg binding protein	0.003	0.0137	0.1846
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0203	0.0746
Schistosoma mansoni	DNA polymerase I	0.0016	0.0065	0.0878
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0016	0.0212
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0296	0.409
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Echinococcus granulosus	zinc finger protein	0.0005	0.0006	0.0064
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0217	0.2928
Mycobacterium leprae	PROBABLE DNA POLYMERASE I POLA	0.0056	0.0278	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0203	0.2806
Echinococcus granulosus	twinkle protein mitochondrial	0.0012	0.0043	0.0574
Toxoplasma gondii	RNA-directed DNA polymerase	0.0511	0.2716	1
Schistosoma mansoni	DNA polymerase gamma	0.0004	0.0001	0.0016
Brugia malayi	Bromodomain containing protein	0.0005	0.0006	0.0006
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0511	0.2716	1
Trypanosoma brucei	telomerase reverse transcriptase	0.0511	0.2716	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0296	0.3981
Leishmania major	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0065	0.0236
Brugia malayi	Telomerase reverse transcriptase	0.1359	0.7263	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0077	0.1033
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0296	1
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0006	0.0078
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0217	0.2917
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0184	0.0675
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0077	0.0278
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0016	0.0203
Toxoplasma gondii	5'-3' exonuclease, N-terminal resolvase family domain-containing protein	0.0019	0.0083	0.0066
Mycobacterium ulcerans	DNA polymerase I	0.0056	0.0278	0.9192
Trypanosoma cruzi	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0065	0.0236
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.0721	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0217	0.2917
Leishmania major	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0191	0.07
Plasmodium vivax	plastid replication-repair enzyme, putative	0.0016	0.0065	0.0238
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0296	0.0869
Trypanosoma brucei	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0191	0.07
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Trypanosoma cruzi	mitochondrial DNA polymerase I protein A, putative	0.0016	0.0065	0.0236
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0217	0.2928
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.004	0.0191	0.07
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0217	0.2928
Loa Loa (eye worm)	twinkle helicase	0.0012	0.0043	0.0558
Schistosoma mansoni	hypothetical protein	0.0012	0.0043	0.0572
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0203	0.052
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0077	0.0967
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0025	0.032
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0077	0.0278
Schistosoma mansoni	bromodomain containing protein	0.0005	0.0006	0.0078
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0128	0.1717
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0013	0.0618
Schistosoma mansoni	ap endonuclease	0.0018	0.0077	0.1033
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0025	0.032
Wolbachia endosymbiont of Brugia malayi	DNA polymerase I	0.0056	0.0278	1
Chlamydia trachomatis	DNA polymerase I	0.0056	0.0278	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0013	0.0618
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0077	0.0281
Mycobacterium tuberculosis	Probable DNA polymerase I PolA	0.0056	0.0278	0.9192

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 62 %	Growth inhibition of human HL-60(TB) cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 79 %	Growth inhibition of human Caki1 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 82 %	Growth inhibition of human EKVX cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 87 %	Growth inhibition of human SF268 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 87 %	Growth inhibition of human SNB75 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 87 %	Growth inhibition of human MDA-MB-435 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 88 %	Growth inhibition of human OVCAR3 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 89 %	Growth inhibition of human NCI-H322M cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 89 %	Growth inhibition of human MALME-3M cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 93 %	Growth inhibition of human HOP62 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
Activity (functional)	= 95 %	Growth inhibition of human SF539 cells assessed as cell growth at 10 uM after 48 hrs by SRB assay relative to control	ChEMBL.	21536448
IC50 (ADMET)	= 25 uM	Cytotoxicity against mouse RAW264.7 cells after 72 hrs by resazurin assay	ChEMBL.	21536448

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1778256

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1512982